methyl 2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate

C14H11F3O5S — CID 20794206

IUPACmethyl 2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate
SMILESCOC(=O)Cc1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C14H11F3O5S/c1-21-13(18)8-11-10-5-3-2-4-9(10)6-7-12(11)22-23(19,20)14(15,16)17/h2-7H,8H2,1H3
InChIKeyDDGOQRLUYNQZQW-UHFFFAOYSA-N
MW348.30 g/mol
LogP2.78
Rot. Bonds4

About methyl 2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate

methyl 2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate (PubChem CID 20794206) has the molecular formula C14H11F3O5S and a molecular weight of 348.30 g/mol. Its IUPAC name is methyl 2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate
PubChem CID20794206
Molecular FormulaC14H11F3O5S
Molecular Weight348.30 g/mol
Exact Mass348.03
IUPAC Namemethyl 2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate
SMILESCOC(=O)Cc1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C14H11F3O5S/c1-21-13(18)8-11-10-5-3-2-4-9(10)6-7-12(11)22-23(19,20)14(15,16)17/h2-7H,8H2,1H3
InChIKeyDDGOQRLUYNQZQW-UHFFFAOYSA-N
XLogP2.78
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-(2-Hydroxy-1-naphthyl)acetic acid
CID 294566
Methyl 2-trifluoromethanesulfonyloxy-1-naphthoate
CID 11034997
Methyl 3-(trifluoromethylsulfonyloxy)-2-naphthoate
CID 18452917
Methyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 72545464
2-(6-Methylsulfonyloxynaphthalen-2-yl)propanoic acid
CID 155549216
Ethyl 3,5-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 101808852
Ethyl 6-(((trifluoromethyl)sulfonyl)oxy)-2-naphthoate
CID 22002856
(6-Fluoro-4-trifluoromethanesulfonyloxy-naphthalen-2-yl)-acetic acid methyl ester
CID 59326501
(6-Fluoro-3-methyl-4-trifluoromethanesulfonyloxy-naphthalen-2-yl)-acetic acid methyl ester
CID 59326772
6-Fluoro-3-methyl-4-trifluoromethane-sulfonyloxynaphthalene-2-carboxylic acid methyl ester
CID 59350818
(6-Acetylnaphthalen-2-yl) trifluoromethanesulfonate
CID 42624792
Ethyl 3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 58135270

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate?
The IUPAC name of methyl 2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate (CID 20794206) is methyl 2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate?
The canonical SMILES for methyl 2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate is COC(=O)Cc1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12.
What is the InChIKey of methyl 2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate?
The InChIKey is DDGOQRLUYNQZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O5S/c1-21-13(18)8-11-10-5-3-2-4-9(10)6-7-12(11)22-23(19,20)14(15,16)17/h2-7H,8H2,1H3.
What are the key properties of methyl 2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate?
methyl 2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate has a molecular weight of 348.30 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate is sourced from PubChem (CID 20794206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).